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Calculated singlet - triplet Gaps for HCF (Fluoromethylene)

18 11 02 13 31
Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
singlet - triplet gaps in kJ mol-1.
Negative values indicate that the triplet state has a lower energy than the singlet state.
Methods with predefined basis sets
composite G2 73
G3 61
G3B3 61
G4 63
CBS-Q 65

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF -51 -44 -44 -55 -26 -27 -27 -23 -26 -24 -26 -28 -24 -26 -26 -26 -26 -26 -26 -26
density functional BLYP 59 47 47 40 58 57 57 59 56 61 56 54 57 56   56 56   56 56
B1B95 44 40 40 33 50 59 54 62 55 58 48 45 56 48   48 47   48 47
B3LYP 46 37 37 29 51 49 49 52 49 53 49 47 50 49 49 49 49 49 49 49
B3LYPultrafine   37     51 49 49 52   53 49 47 50 49   49 49   49 49
B3PW91 35 23 23 15 36 34 33 38 34 37 33 32 36 34   34 33   34 33
mPW1PW91 29 15 18 9 29 27 26 31 30 32 29 27 29 27   29 28   29 28
M06-2X 46 32 32 25 52 50 49 51 48 53 49 45 51 48   50 48   50 48
PBEPBE 49 33 33 26 43 42 40 44 41 45 40 39 42 40   41 40   41 40
PBEPBEultrafine   33     43 42 40 44   45 40 39 42 40   41 40   41 40
PBE1PBE 29 19 19 10 32 32 29 33 30 33 29 28 31 30   30 29   30 29
HSEh1PBE 29 18 18 9 31 29 29 33 30 33 29 27 31 29   29 28   29 29
TPSSh 39 25 25 16 35 34 33 37 34 36 33 31 35 33 32 33 32 32 33 32
wB97X-D 43 32 32 25 48 47 47 51 48 51 48 45 50 48 47 49 47 47 49 47
B97D3 51 39 39 33 49 47 48 51 47 50 48 45 50 47 46 49 46 46 49 46
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 9 8 8 -1 36 36 37 40 39 46 44 37 39 45 48 39 46 49 39 46
MP2=FULL 10 8 8 -1 35 36 37 40 39 46 43 37 39 44 47 39 45 48 39 46
MP3         40   6       48 41 44 49         44 50
MP3=FULL   9 9 -0 40 41 41 44 44 50 47 41 44 48   44 48   44 49
MP4   25     53       57   60 54 57 61   57 61   57 62
MP4=FULL   25     52       57   59   57 60   57 60   57 60
B2PLYP 38 31 31 23 49 48 48 51 49 53 50 47 49 51   49 51   49 51
B2PLYP=FULL 38 31 31 23 49 48 48 51 49 53 50 47 49 50   49 50   49 50
B2PLYP=FULLultrafine 13 10 10 1 26 25 25 29 26 28 26 23 26 26   25 26   25 26
Configuration interaction CID   7 7 -3 33     36     36   36 37         34 37
CISD   9 9 -1 34     36     36   37 37         34 37
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   20 20 12 48 49 50 51 52 56 53 49 52 55   51 54   51 55
QCISD(T)         53     57     59 54 57 61   57 60   56 61
QCISD(T)=FULL         52   54       58   57 59 60 56 59 60 56 59
QCISD(TQ)         52   54       58   56 60 57 56 60   56 64
QCISD(TQ)=FULL         51   53       57   56 58 59 56 58 60 55 63
Coupled Cluster CCD   16 16 8 47 48 49 51 51 57 54 48 52 55   51 55   51 55
CCSD         47 48 49 50 51 56 53 48 51 54 55 50 54 55 50 54
CCSD=FULL         47         55 51 47 51 52 53 50 52 53 50 53
CCSD(T)         53 54 54 56 57 62 59 54 57 60 61 56 60 61 56 60
CCSD(T)=FULL         52           58 54 57 59 60 56 59 60 56 59
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -50 -21 -53 -25 -56 -56     -27
density functional BLYP                 56
B1B95                 47
B3LYP 30 49 29 47 25 26     49
B3LYPultrafine                 49
B3PW91                 33
mPW1PW91                 28
M06-2X                 48
PBEPBE                 40
PBEPBEultrafine                 40
PBE1PBE                 29
HSEh1PBE                 28
TPSSh                 32
wB97X-D 35 57 34 55 22 23     47
B97D3                 47
Moller Plesset perturbation MP2 5 40 5 39 -0 1     44
MP2=FULL                 44
MP3                 48
MP3=FULL                 48
MP4=FULL                 60
B2PLYP                 50
B2PLYP=FULL                 50
B2PLYP=FULLultrafine                 25
Configuration interaction CID                 36
CISD                 36
Quadratic configuration interaction QCISD                 54
QCISD(T)                 60
QCISD(T)=FULL                 59
QCISD(TQ)                 59
QCISD(TQ)=FULL                 58
Coupled Cluster CCD                 54
CCSD                 53
CCSD=FULL                 52
CCSD(T)                 59
CCSD(T)=FULL                 59
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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